qcscine/utilities: Release 2.0.0 ...
Changes: Add support for internal coordinates Add interface to Gaussian Improve ORCA interface (and make compatible with ORCA 4.2.0) Add BFGS optimizer and G-DIIS convergence accelerator Improve Bofill transition state search algorithm Various bugfixes and improvements ...
| Main Authors: | , , , , , , , , , , , |
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| Format: | Article in Journal/Newspaper |
| Language: | unknown |
| Published: |
Zenodo
2020
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| Subjects: | |
| Online Access: | https://dx.doi.org/10.5281/zenodo.3828692 https://zenodo.org/record/3828692 |
| id |
ftdatacite:10.5281/zenodo.3828692 |
|---|---|
| record_format |
openpolar |
| spelling |
ftdatacite:10.5281/zenodo.3828692 2024-09-15T18:28:43+00:00 qcscine/utilities: Release 2.0.0 ... Bosia, Francesco Brunken, Christoph Grimmel, Stephanie A. Haag, Moritz P. Heuer, Michael A. Simm, Gregor N. Sobez, Jan-Grimo Steiner, Miguel Unsleber, Jan P. Vaucher, Alain C. Weymuth, Thomas Reiher, Markus 2020 https://dx.doi.org/10.5281/zenodo.3828692 https://zenodo.org/record/3828692 unknown Zenodo https://github.com/qcscine/utilities/tree/2.0.0 https://github.com/qcscine/utilities/tree/2.0.0 https://dx.doi.org/10.5281/zenodo.3828691 Open Access info:eu-repo/semantics/openAccess SoftwareSourceCode article Software 2020 ftdatacite https://doi.org/10.5281/zenodo.382869210.5281/zenodo.3828691 2024-09-02T09:17:24Z Changes: Add support for internal coordinates Add interface to Gaussian Improve ORCA interface (and make compatible with ORCA 4.2.0) Add BFGS optimizer and G-DIIS convergence accelerator Improve Bofill transition state search algorithm Various bugfixes and improvements ... Article in Journal/Newspaper Orca DataCite |
| institution |
Open Polar |
| collection |
DataCite |
| op_collection_id |
ftdatacite |
| language |
unknown |
| description |
Changes: Add support for internal coordinates Add interface to Gaussian Improve ORCA interface (and make compatible with ORCA 4.2.0) Add BFGS optimizer and G-DIIS convergence accelerator Improve Bofill transition state search algorithm Various bugfixes and improvements ... |
| format |
Article in Journal/Newspaper |
| author |
Bosia, Francesco Brunken, Christoph Grimmel, Stephanie A. Haag, Moritz P. Heuer, Michael A. Simm, Gregor N. Sobez, Jan-Grimo Steiner, Miguel Unsleber, Jan P. Vaucher, Alain C. Weymuth, Thomas Reiher, Markus |
| spellingShingle |
Bosia, Francesco Brunken, Christoph Grimmel, Stephanie A. Haag, Moritz P. Heuer, Michael A. Simm, Gregor N. Sobez, Jan-Grimo Steiner, Miguel Unsleber, Jan P. Vaucher, Alain C. Weymuth, Thomas Reiher, Markus qcscine/utilities: Release 2.0.0 ... |
| author_facet |
Bosia, Francesco Brunken, Christoph Grimmel, Stephanie A. Haag, Moritz P. Heuer, Michael A. Simm, Gregor N. Sobez, Jan-Grimo Steiner, Miguel Unsleber, Jan P. Vaucher, Alain C. Weymuth, Thomas Reiher, Markus |
| author_sort |
Bosia, Francesco |
| title |
qcscine/utilities: Release 2.0.0 ... |
| title_short |
qcscine/utilities: Release 2.0.0 ... |
| title_full |
qcscine/utilities: Release 2.0.0 ... |
| title_fullStr |
qcscine/utilities: Release 2.0.0 ... |
| title_full_unstemmed |
qcscine/utilities: Release 2.0.0 ... |
| title_sort |
qcscine/utilities: release 2.0.0 ... |
| publisher |
Zenodo |
| publishDate |
2020 |
| url |
https://dx.doi.org/10.5281/zenodo.3828692 https://zenodo.org/record/3828692 |
| genre |
Orca |
| genre_facet |
Orca |
| op_relation |
https://github.com/qcscine/utilities/tree/2.0.0 https://github.com/qcscine/utilities/tree/2.0.0 https://dx.doi.org/10.5281/zenodo.3828691 |
| op_rights |
Open Access info:eu-repo/semantics/openAccess |
| op_doi |
https://doi.org/10.5281/zenodo.382869210.5281/zenodo.3828691 |
| _version_ |
1810470169809518592 |